DISODIUM 6-[[2-(4-CYCLOHEXYLPHENOXY)PHENYL]AZO]-4-[[(2,4-DICHLOROPHENOXY)ACETYL]AMINO]-5-HYDROXYNAPHTHALENE-1,7-DISULPHONATE

/static/temp/default.svg Search structure
Keyword(s): Human Metabolites
Molecule Category Salt-form

Structure

InChI Key BHQMXPXVOJJXEW-UHFFFAOYSA-L
Smiles [Na+].[Na+].O=C(NC1=CC=C(C=2C=C(C(N=NC=3C=CC=CC3OC4=CC=C(C=C4)C5CCCCC5)=C(O)C12)S(=O)(=O)[O-])S(=O)(=O)[O-])COC6=CC=C(Cl)C=C6Cl
InChI
InChI=1/C36H31Cl2N3O10S2.2Na/c37-23-12-16-29(26(38)18-23)50-20-33(42)39-28-15-17-31(52(44,45)46)25-19-32(53(47,48)49)35(36(43)34(25)28)41-40-27-8-4-5-9-30(27)51-24-13-10-22(11-14-24)21-6-2-1-3-7-21;;/h4-5,8-19,21,43H,1-3,6-7,20H2,(H,39,42)(H,44,45,46)(H,47,48,49);;/q;2*+1/p-2

Physicochemical Descriptors

Property Name Value
Molecular Formula C36H31Cl2N3O10S2
Molecular Weight 843.05
AlogP 2.45
Hydrogen Bond Acceptor 11.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 11.0
Polar Surface Area 210.4
Heavy Atoms 55.0

Cross References

Resources Reference
CAS NUMBER 83027-51-4
NORMAN SUSDAT
CONTENTS